Dear Meysam, Try the latest SVN version of Quantum ESPRESSO from qe-forge.org. Recently, there was a fix of the bug which is probably showing up in your calculations:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=20502 Best regards, Iurii Timrov -- Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste 34151, Italy On 2015-09-15 14:59, meysam pazoki wrote: > Hi again! > > For time dependent density functional perturbation theory calcs (TDFPT > package), I succeed in running the first turbo_lanczos.x run (after > Gamma point scf run) with following parameters: > > &lr_input > prefix="falip", > outdir='./tmp', > restart_step=250, > restart=.true. > !lr_verbosity=9 > / > &lr_control > itermax=2500, > ipol=4, > charge_response=0 > / > > and aslo used the turbo_spectrum.x successfully , but to have the > charge response, i tried to use the second turbo_lanczos.x run with > the following parameter that i failed and got the error: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_beta_gamma_z (3): > File is corrupted, data number follows: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Second turbo_lanczos.x input file parameters: > > &lr_input > prefix="falip", > outdir='./tmp', > restart_step=250, > restart=.true. > !lr_verbosity=9 > / > &lr_control > itermax=2000, > ipol=4, > charge_response=1 > / > > &lr_post > omeg= 0.23, > epsil=0.002, > w_T_npol=3, > beta_gamma_z_prefix="falip", > plot_type=2, > / > > I appreciate any idea to solve the problem. It seems that the > beta_gamma_z coefficients are not enough in the file or some error in > reading the relevant files? > > Thanks a lot in Advance > Meysam > > On Mon, Sep 14, 2015 at 5:33 PM, meysam pazoki > <[email protected]> wrote: > >> Dear Giuseppe, >> >> Thanks a lot for your comment. >> I got the point, will try without smearing . >> >> My Best Regards >> Meysam >> >> On Mon, Sep 14, 2015 at 5:28 PM, Giuseppe Mattioli >> <[email protected]> wrote: >> >>> Dear Meysam >>> The scf calculation must be performed with *fixed* occupations >>> (no >>> smearing). The turbo_lanczos.x code stops and complains >>> otherwise, >>> irrespective of the presence of a band gap. >>> HTH >>> Giuseppe >>> >>> Giuseppe Mattioli >>> ISM-CNR >>> Italy >>> >>> Quoting meysam pazoki <[email protected]>: >>> >>>> Dear PWSCF users, >>>> >>>> I have encountered the following error in my time dependent >>> density >>>> functional perturbation theory calculations , i am using the >>> turbo_lanczos >>>> program from TDDFPT package for a perovskite material. >>>> At first i have the scf calculations from pw.x at gamma point >>> and then >>>> turbo lanczos program. But i have this error > >>>> >>>> Error in routine lr_readin (1): >>>> turboTDDFT is not exteneted to metals >>>> >>>> I appreciate if somebody can help me to solve the problem. I >>> should say >>>> that the material is semiconductor (from calculated DOS ) but >>> in the scf >>>> output file i have one FErmi level reported in the material >>> band gap ! >>>> instead of having highest&lowest occupied(onoccupied) energy >>> levels! >>>> >>>> Here are the input parameters for turbo_lanczos.x >>>> >>>> Thanks in advance >>>> Meysam >>>> >>>> &lr_input >>>> prefix="falip", >>>> outdir='./tmp', >>>> restart_step=250, >>>> restart=.true. >>>> !lr_verbosity=9 >>>> / >>>> &lr_control >>>> itermax=2500, >>>> ipol=4, >>>> charge_response=1 >>>> / >>>> >>>> &lr_post >>>> omeg= 0.23, >>>> epsil=0.2, >>>> w_T_npol=3, >>>> beta_gamma_z_prefix='falip', >>>> plot_type=2 >>>> / >>> >>> -- >>> ******************************************************** >>> - Article premier - Les hommes naissent et demeurent >>> libres et ègaux en droits. Les distinctions sociales >>> ne peuvent être fondèes que sur l'utilitè commune >>> - Article 2 - Le but de toute association politique >>> est la conservation des droits naturels et >>> imprescriptibles de l'homme. Ces droits sont la libertè, >>> la propriètè, la sùretè et la rèsistance à l'oppression. >>> ******************************************************** >>> >>> Giuseppe Mattioli >>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >>> v. Salaria Km 29,300 - C.P. 10 >>> I 00015 - Monterotondo Stazione (RM) >>> Tel + 39 06 90672836 [1] - Fax +39 06 90672316 [2] >>> E-mail: <[email protected]> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum [3] > > > > Links: > ------ > [1] tel:%2B%2039%2006%2090672836 > [2] tel:%2B39%2006%2090672316 > [3] http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
